MMsINC Database Search


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MMsINC code: MMs00731331

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C17H15N3O2/c1-19(2)16(21)12-7-9-13(10-8-12)20-11-18-15-6-4-3-5-14(15)17(20)22/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.447 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.84574	SlogP: 2.7086	Reactive groups: 0

Topological Properties
Globularity: 0.0334334	Sterimol/B1: 2.86037	Sterimol/B2: 3.27798	Sterimol/B3: 3.62835
Sterimol/B4: 4.31343	Sterimol/L: 17.2217

Surface and Volume Properties
Accessible surface: 517.235	Positive charged surface: 343.094	Negative charged surface: 174.141	Volume: 279.25
Hydrophobic surface: 420.883	Hydrophilic surface: 96.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.